The role of Coulomb and exchange interaction on the Dzyaloshinskii–Moriya interaction (DMI) in BiFeO3BiFeO3

Ab initio   calculations show that the Dzyaloshinskii–Moriya interaction(DMI)and net magnetization per unit cell in BiFeO3BiFeO3 are reduced when UU is increasing from 0 to 2.9 eV, and independent of JJ. Interestingly, the DMI is even destroyed as U exceeds a critical value of 2.9 eV. We propose a simple model to explain this phenomenon and present the nature of the rotation of the magnetization corresponding to altered antiferrodistortive distortions under DMI in BiFeO3BiFeO3.